slides for burroughs wellcome foundation ajw100611 sefinal

Open Science Landscape: One Future for Scientific

Research?

Sean Ekins, Ph.D., D.Sc. Collaborations in Chemistry,

Fuquay-Varina, NC.

Antony J. Williams, Ph.D., Royal Society of Chemistry,

Wake Forest, NC.

Slides for Burroughs Wellcome Foundation

Open Drug Discovery • Pharma Companies spend >$50 billion annually on R&D• How much historical data/knowledge/information is in the public

domain? And where is it?• How much generated data is truly competitive?• Pre-competitive and public domain data could deliver high value

to drug discovery– Data mining– Model-building– Integrating into in-house and online systems

There has to be a better way?

How to do it better?Openness

What can we do with software to facilitate it ?Make it Open

The future is more collaborative and Open

We have tools but need integrationOpen interfaces

• Groups involved traverse the spectrum from pharma, academia, not for profit and government

• More free, open technologies to enable biomedical research• Precompetitive organizations, consortia..

A Starting Point For a New Era?

Major collaborative grants in EU: Framework, IMI …NIH moving in same direction

Cross continent collaboration CROs in China, India etc – Pharma’s in US / Europe

More industry – academia collaboration and ‘not invented here’ a thing of the past

More effort to go after rare and neglected diseases -Globalization and connectivity of scientists will be key –

Current pace of change in pharma may not be enough.Need to rethink how we use all technologies & resources…

Collaboration and Openness is Key

Data, Models and Software Becoming More Accessible- Free, Precompetitive and Open Efforts - Collaboration

Could All Pharmas Share Their Data?

Improved Quality of data is essential

Open PHACTS : partnership between European Community and EFPIA

Freely accessible for knowledge discovery and verification.

Data on small molecules Pharmacological profiles ADMET data Biological targets and pathways Proprietary and public data sources.

What You Might Not Know About Chemistry Databases On The Internet

Data-sharing between open databases is cyclic This can proliferate errors in the “Linked Data”

Government Databases Should Come With a Health Warning

Openness Can Bring Serious Quality Issues

NPC Browser http://tripod.nih.gov/npc/

Database released and within days 100’s of errors found in structures

Williams and Ekins, DDT, 16: 747-750 (2011)

Science Translational Medicine 2011

Tools for Open Science

• Blogs• Wikis• Databases• Journals

• What about Twitter, Facebook, could these be used for social collaboration, science?

Example of Social Collaboration in Science:

Tweets, Blog Lead to The Green Solvents AppSean attends seminar on solvent

selection guide

Sean tweets during talk

Mobile App developer Alex Clark responds to twitter and along with Sean Ekins, Antony Williams start an email discussion about Green Chemistry apps

Sean blogs.

3 days later an App is createdBy Alex

Free Sources of Molecules & Physicochemical Properties

• ChemSpider www.chemspider.com

Open Algorithms, Descriptors, Closed Data – Can We Unlock It?

Gupta RR, et al., Drug Metab Dispos, 38: 2083-2090, 2010

CDK +fragment descriptors MOE 2D +fragment descriptorsKappa 0.65 0.67

sensitivity 0.86 0.86specificity 0.78 0.8

PPV 0.84 0.84

Pfizer

Merck

GSK

Novartis

Lilly

BMS

Could combining models give greater coverage of ADME/ Tox chemistry space and improve predictions?

Lundbeck

Allergan Bayer

AZ

Roche BI

Merk KGaA

What Will It Take For Companies, Academics, Government Labs To Realize They Could Gain More By

Sharing More?

Inside Company

Collaborators

Inside Academia

Collaborators

Molecules, Models, Data Molecules, Models, Data

Inside Foundation

Collaborators

Molecules, Models, Data

Inside Government

Collaborators

Molecules, Models, Data

IP

IP

IP

IP

SharedIP

Collaborative platform/sBunin & Ekins DDT 16: 643-645, 2011

A Complex Ecosystem Of Collaborations: A New Business Model

2020: A Drug Discovery Odyssey

Could our Pharma R&D look like this

Massive collaboration networks – software enabled. We are in “Generation App”.

Crowdsourcing will have a role in R&D. Drug discovery possible by anyone with “app access”

Ekins & Williams, Pharm Res, 27: 393-395, 2010.

Mobile Apps for Drug Discovery: Could They Facilitate Open Science?

Williams et al DDT in press 2011

What if anyone could do the same to practice open science?

Open Science: What is needed

• Coordinated effort to clean up chemistry related data, certainly on the internet

• Open tools – need good validation studies many developed with no support

• Support those scientists making data open (e.g. J.C. Bradley)

• Support companies/groups promoting software for data sharing

• Lobby grant providers to require that grantees deposit data in public domain. Make data quality a criterion for funding

• Novel approaches to drug discovery & not what has already failed in Pharma

• Engage the community to help create what they want. Rewards and recognition? - MORE collaboration can benefit us all

• Give those that have been let go by industry another route to discovery – materials, drugs, technologies

Open Science: The Landscape• Currently few scientists practice ONS – so we need to change this

• Missing an open database system for storing/sharing data globally• Commercial versions exist

• Currently few Open journals – cost may be prohibitive to many

• How do we measure scientists contributions via Open Science

Now Future

Open Science

Thank You

Email: ekinssean@yahoo.com

Twitter: collabchem

Blog: http://www.collabchem.com/

Slideshare: http://www.slideshare.net/ekinssean

Email: williamsa@rsc.org

Twitter: ChemConnector

Blog: www.chemconnector.com

Slideshare: www.slideshare.net/AntonyWilliams

Many thanks to our collaborators

In the long history of human kind (and animal kind, too) those who have learned to collaborate and improvise most effectively have

prevailed.

Charles Darwin